N-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

C24H27N7O2S2 — CID 155542015

IUPACN-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cnc(N)nc4)cc3s1)CCNC2
InChIInChI=1S/C24H27N7O2S2/c1-33-9-8-26-7-5-20(32)31-23-21(16-4-6-27-13-19(16)35-23)22-30-17-3-2-14(10-18(17)34-22)15-11-28-24(25)29-12-15/h2-3,10-12,26-27H,4-9,13H2,1H3,(H,31,32)(H2,25,28,29)
InChIKeyLJYCZGBEVCMUQG-UHFFFAOYSA-N
MW509.66 g/mol
LogP3.27
Rot. Bonds9

About N-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

N-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155542015) has the molecular formula C24H27N7O2S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is N-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

Molecular Properties

Compound NameN-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
PubChem CID155542015
Molecular FormulaC24H27N7O2S2
Molecular Weight509.66 g/mol
Exact Mass509.17
IUPAC NameN-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cnc(N)nc4)cc3s1)CCNC2
InChIInChI=1S/C24H27N7O2S2/c1-33-9-8-26-7-5-20(32)31-23-21(16-4-6-27-13-19(16)35-23)22-30-17-3-2-14(10-18(17)34-22)15-11-28-24(25)29-12-15/h2-3,10-12,26-27H,4-9,13H2,1H3,(H,31,32)(H2,25,28,29)
InChIKeyLJYCZGBEVCMUQG-UHFFFAOYSA-N
XLogP3.27
TPSA127.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The IUPAC name of N-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155542015) is N-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.
What is the SMILES notation for N-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The canonical SMILES for N-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cnc(N)nc4)cc3s1)CCNC2.
What is the InChIKey of N-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The InChIKey is LJYCZGBEVCMUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S2/c1-33-9-8-26-7-5-20(32)31-23-21(16-4-6-27-13-19(16)35-23)22-30-17-3-2-14(10-18(17)34-22)15-11-28-24(25)29-12-15/h2-3,10-12,26-27H,4-9,13H2,1H3,(H,31,32)(H2,25,28,29).
What are the key properties of N-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
N-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide has a molecular weight of 509.66 g/mol, XLogP of 3.27, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is sourced from PubChem (CID 155542015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).